Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_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: -3.537591 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.55446512] Tmp Energy: -3.5375912264416107 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.537591 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.55446511] Tmp Energy: -3.5375912264416067 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.537591 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.55446511] Tmp Energy: -3.5375912264416196 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.537591 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.55446511] Tmp Energy: -3.5375912264416067 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.537591 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.5544652] Tmp Energy: -3.537591226441593 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5544651146046817, 3.3371392514781997] Optimization terminated successfully. Current function value: -3.537620 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.55682063 4.16371218] Tmp Energy: -3.537619936829251 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5544651146046817, 3.5457104546955867] Optimization terminated successfully. Current function value: -3.537620 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.55682061 4.16371216] Tmp Energy: -3.5376199368292536 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5544651146046817, 3.7542816579129745] Optimization terminated successfully. Current function value: -3.537620 Iterations: 76 Function evaluations: 154 Tmp Lattice Constants: [2.55682063 4.16371199] Tmp Energy: -3.537619936829241 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5544651146046817, 3.9628528611303615] Optimization terminated successfully. Current function value: -3.537620 Iterations: 63 Function evaluations: 136 Tmp Lattice Constants: [2.55682062 4.16371215] Tmp Energy: -3.537619936829252 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5544651146046817, 4.171424064347749] Optimization terminated successfully. Current function value: -3.537620 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [2.55682063 4.16371216] Tmp Energy: -3.537619936829245 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5544651146046817, 4.379995267565137] Optimization terminated successfully. Current function value: -3.537620 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [2.55682063 4.16371215] Tmp Energy: -3.537619936829241 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5544651146046817, 4.588566470782525] Optimization terminated successfully. Current function value: -3.537620 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.5568206 4.16371222] Tmp Energy: -3.537619936829253 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5544651146046817, 4.797137673999911] Optimization terminated successfully. Current function value: -3.537620 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [2.55682059 4.16371217] Tmp Energy: -3.5376199368292456 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5544651146046817, 5.005708877217299] Optimization terminated successfully. Current function value: -3.537620 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.5568206 4.16371213] Tmp Energy: -3.537619936829239 -------- Lattice Constants: [2.55682061 4.16371216] Energy: -3.5376199368292536 Lattice Constants: 2.5568206136073983 4.163712160348034 [ { "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" 2.5568206136073983 "source-unit" "angstrom" } "c" { "source-value" 4.163712160348034 "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" 3.5376199368292536 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5568206136073983 "source-unit" "angstrom" } "c" { "source-value" 4.163712160348034 "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" } } ]