Element = Lattice = Model = Element: Y Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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: -22.980652 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.69576994] Tmp Energy: -22.980651700133645 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -22.980652 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [3.69576992] Tmp Energy: -22.980651700133606 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -22.980652 Iterations: 39 Function evaluations: 81 Tmp Lattice Constants: [3.69576993] Tmp Energy: -22.98065170013352 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -22.980652 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.69576992] Tmp Energy: -22.980651700133624 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -22.980652 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.69576991] Tmp Energy: -22.980651700133524 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.6957699388265652, 4.828133630315779] Optimization terminated successfully. Current function value: -22.980652 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [3.69574532 6.03524723] Tmp Energy: -22.980651739721587 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.6957699388265652, 5.1298919822105145] Optimization terminated successfully. Current function value: -22.980652 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [3.69574538 6.03524723] Tmp Energy: -22.980651739721523 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.6957699388265652, 5.431650334105251] Optimization terminated successfully. Current function value: -22.980652 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [3.69574536 6.03524726] Tmp Energy: -22.980651739721544 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.6957699388265652, 5.733408685999986] Optimization terminated successfully. Current function value: -22.980652 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [3.69574535 6.03524726] Tmp Energy: -22.980651739721598 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.6957699388265652, 6.035167037894723] Optimization terminated successfully. Current function value: -22.980652 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [3.69574537 6.03524732] Tmp Energy: -22.980651739721555 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.6957699388265652, 6.33692538978946] Optimization terminated successfully. Current function value: -22.980652 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.69574534 6.03524723] Tmp Energy: -22.980651739721598 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.6957699388265652, 6.638683741684196] Optimization terminated successfully. Current function value: -22.980652 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [3.69574537 6.03524736] Tmp Energy: -22.980651739721498 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.6957699388265652, 6.940442093578931] Optimization terminated successfully. Current function value: -22.980652 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.69574531 6.03524734] Tmp Energy: -22.98065173972149 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.6957699388265652, 7.242200445473667] Optimization terminated successfully. Current function value: -22.980652 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [3.69574536 6.03524732] Tmp Energy: -22.980651739721548 -------- Lattice Constants: [3.69574535 6.03524726] Energy: -22.980651739721598 Lattice Constants: 3.695745347760112 6.035247255763081 [ { "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" [ "Y" "Y" ] } "a" { "source-value" 3.695745347760112 "source-unit" "angstrom" } "c" { "source-value" 6.035247255763081 "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" 22.980651739721598 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Y" "Y" ] } "a" { "source-value" 3.695745347760112 "source-unit" "angstrom" } "c" { "source-value" 6.035247255763081 "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" } } ]