Element = Lattice = Model = Element: Cu Lattice: hcp Model: EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_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: -3.438967 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.55901733] Tmp Energy: -3.43896734376 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.438967 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.55901732] Tmp Energy: -3.43896734376 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.438967 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [ 2.55901733] Tmp Energy: -3.43896734376 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.438967 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.55901731] Tmp Energy: -3.43896734376 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.438967 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.55901735] Tmp Energy: -3.43896734376 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.559017324075104, 3.3430862330274262] Optimization terminated successfully. Current function value: -3.448867 Iterations: 134 Function evaluations: 262 Tmp Lattice Constants: [ 2.52183858 4.29900542] Tmp Energy: -3.44886700864 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.559017324075104, 3.5520291225916401] Optimization terminated successfully. Current function value: -3.448867 Iterations: 129 Function evaluations: 245 Tmp Lattice Constants: [ 2.52183871 4.29900534] Tmp Energy: -3.44886700864 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.559017324075104, 3.7609720121558543] Optimization terminated successfully. Current function value: -3.448867 Iterations: 101 Function evaluations: 194 Tmp Lattice Constants: [ 2.52183891 4.29900522] Tmp Energy: -3.44886700864 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.559017324075104, 3.9699149017200681] Optimization terminated successfully. Current function value: -3.448867 Iterations: 113 Function evaluations: 220 Tmp Lattice Constants: [ 2.52183854 4.29900544] Tmp Energy: -3.44886700864 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.559017324075104, 4.1788577912842824] Optimization terminated successfully. Current function value: -3.448867 Iterations: 134 Function evaluations: 265 Tmp Lattice Constants: [ 2.52183856 4.29900543] Tmp Energy: -3.44886700864 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.559017324075104, 4.3878006808484971] Optimization terminated successfully. Current function value: -3.448867 Iterations: 104 Function evaluations: 211 Tmp Lattice Constants: [ 2.52183856 4.29900543] Tmp Energy: -3.44886700864 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.559017324075104, 4.5967435704127109] Optimization terminated successfully. Current function value: -3.448867 Iterations: 104 Function evaluations: 200 Tmp Lattice Constants: [ 2.52183854 4.29900544] Tmp Energy: -3.44886700864 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.559017324075104, 4.8056864599769247] Optimization terminated successfully. Current function value: -3.448867 Iterations: 122 Function evaluations: 238 Tmp Lattice Constants: [ 2.52183854 4.29900544] Tmp Energy: -3.44886700864 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.559017324075104, 5.0146293495411385] Optimization terminated successfully. Current function value: -3.448867 Iterations: 115 Function evaluations: 225 Tmp Lattice Constants: [ 2.52183857 4.29900542] Tmp Energy: -3.44886700864 -------- Lattice Constants: [ 2.52183858 4.29900542] Energy: -3.44886700864 Lattice Constants: 2.52183857803 4.29900541743 [ { "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" 2.5218385780343957 "source-unit" "angstrom" } "c" { "source-value" 4.2990054174323102 "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" 3.4488670086384823 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5218385780343957 "source-unit" "angstrom" } "c" { "source-value" 4.2990054174323102 "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" } } ]