Element = Lattice = Model = Element: Cu Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Cu__MO_151002396060_001 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: -3.453322 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.56165596] Tmp Energy: -3.45332244306 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.453322 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.561656] Tmp Energy: -3.45332244306 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.453322 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [ 2.56165601] Tmp Energy: -3.45332244306 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.453322 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 2.56165596] Tmp Energy: -3.45332244306 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.453322 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [ 2.56165599] Tmp Energy: -3.45332244306 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5616559983231126, 3.3465333826301156] Optimization terminated successfully. Current function value: -3.461225 Iterations: 77 Function evaluations: 165 Tmp Lattice Constants: [ 2.53270052 4.27466519] Tmp Energy: -3.4612254188 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5616559983231126, 3.5556917190444977] Optimization terminated successfully. Current function value: -3.461225 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [ 2.53270054 4.27466519] Tmp Energy: -3.4612254188 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5616559983231126, 3.7648500554588802] Optimization terminated successfully. Current function value: -3.461225 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [ 2.53270052 4.2746651 ] Tmp Energy: -3.4612254188 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5616559983231126, 3.9740083918732618] Optimization terminated successfully. Current function value: -3.461225 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [ 2.53270055 4.27466516] Tmp Energy: -3.4612254188 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5616559983231126, 4.1831667282876444] Optimization terminated successfully. Current function value: -3.461225 Iterations: 67 Function evaluations: 140 Tmp Lattice Constants: [ 2.53270052 4.27466517] Tmp Energy: -3.4612254188 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5616559983231126, 4.3923250647020264] Optimization terminated successfully. Current function value: -3.461225 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [ 2.53270052 4.27466503] Tmp Energy: -3.4612254188 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5616559983231126, 4.6014834011164094] Optimization terminated successfully. Current function value: -3.461225 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [ 2.53270055 4.27466518] Tmp Energy: -3.4612254188 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5616559983231126, 4.8106417375307906] Optimization terminated successfully. Current function value: -3.461225 Iterations: 70 Function evaluations: 157 Tmp Lattice Constants: [ 2.53270048 4.27466513] Tmp Energy: -3.4612254188 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5616559983231126, 5.0198000739451727] Optimization terminated successfully. Current function value: -3.461225 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [ 2.53270053 4.27466515] Tmp Energy: -3.4612254188 -------- Lattice Constants: [ 2.53270052 4.27466517] Energy: -3.4612254188 Lattice Constants: 2.53270051738 4.27466516928 [ { "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" 2.5327005173801411 "source-unit" "angstrom" } "c" { "source-value" 4.2746651692801514 "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" 3.4612254188001019 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5327005173801411 "source-unit" "angstrom" } "c" { "source-value" 4.2746651692801514 "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" } } ]