Element = Lattice = Model = Element: Cu Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cu__MO_151002396060_002 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: -3.534743 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [2.55081701] Tmp Energy: -3.5347432105591 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.534743 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.55081706] Tmp Energy: -3.5347432105590992 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.534743 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.55081701] Tmp Energy: -3.5347432105590917 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.534743 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.55081703] Tmp Energy: -3.534743210559099 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.534743 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.55081706] Tmp Energy: -3.5347432105591055 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.550817061215638, 3.3323734544874855] Optimization terminated successfully. Current function value: -3.534743 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.55069699 4.16585841] Tmp Energy: -3.5347433300184097 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.550817061215638, 3.540646795392953] Optimization terminated successfully. Current function value: -3.534743 Iterations: 72 Function evaluations: 161 Tmp Lattice Constants: [2.55069695 4.16585843] Tmp Energy: -3.5347433300183986 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.550817061215638, 3.748920136298421] Optimization terminated successfully. Current function value: -3.534743 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.55069691 4.16585848] Tmp Energy: -3.5347433300183972 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.550817061215638, 3.9571934772038886] Optimization terminated successfully. Current function value: -3.534743 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.55069701 4.16585846] Tmp Energy: -3.5347433300183924 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.550817061215638, 4.165466818109357] Optimization terminated successfully. Current function value: -3.534743 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.55069693 4.1658584 ] Tmp Energy: -3.5347433300184 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.550817061215638, 4.373740159014825] Optimization terminated successfully. Current function value: -3.534743 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.55069701 4.16585839] Tmp Energy: -3.5347433300183937 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.550817061215638, 4.582013499920293] Optimization terminated successfully. Current function value: -3.534743 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.55069697 4.16585833] Tmp Energy: -3.5347433300183924 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.550817061215638, 4.790286840825759] Optimization terminated successfully. Current function value: -3.534743 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.5506969 4.16585845] Tmp Energy: -3.5347433300183906 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.550817061215638, 4.998560181731228] Optimization terminated successfully. Current function value: -3.534743 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.55069697 4.16585842] Tmp Energy: -3.5347433300184044 -------- Lattice Constants: [2.55069699 4.16585841] Energy: -3.5347433300184097 Lattice Constants: 2.550696991137835 4.165858412485125 [ { "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" 2.550696991137835 "source-unit" "angstrom" } "c" { "source-value" 4.165858412485125 "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" 3.5347433300184097 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.550696991137835 "source-unit" "angstrom" } "c" { "source-value" 4.165858412485125 "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" } } ]