Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001_Cu__MO_380822813353_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: -3.524552 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.54985968] Tmp Energy: -3.524552132340769 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.524552 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.5498597] Tmp Energy: -3.524552132340793 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.524552 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.54985971] Tmp Energy: -3.524552132340797 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.524552 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.54985975] Tmp Energy: -3.5245521323407676 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.524552 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.5498597] Tmp Energy: -3.524552132340773 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5498597084078938, 3.3311227740166625] Optimization terminated successfully. Current function value: -3.524853 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.558205 4.12397927] Tmp Energy: -3.524852784591557 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5498597084078938, 3.5393179473927034] Optimization terminated successfully. Current function value: -3.524853 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.55820497 4.12397934] Tmp Energy: -3.5248527845915585 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5498597084078938, 3.747513120768745] Optimization terminated successfully. Current function value: -3.524853 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.55820496 4.12397938] Tmp Energy: -3.5248527845915603 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5498597084078938, 3.9557082941447863] Optimization terminated successfully. Current function value: -3.524853 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.55820497 4.12397929] Tmp Energy: -3.5248527845915487 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5498597084078938, 4.163903467520828] Optimization terminated successfully. Current function value: -3.524853 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.55820499 4.12397929] Tmp Energy: -3.5248527845915714 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5498597084078938, 4.372098640896869] Optimization terminated successfully. Current function value: -3.524853 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.55820502 4.1239794 ] Tmp Energy: -3.5248527845915625 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5498597084078938, 4.580293814272911] Optimization terminated successfully. Current function value: -3.524853 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.55820503 4.12397925] Tmp Energy: -3.5248527845915816 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5498597084078938, 4.788488987648951] Optimization terminated successfully. Current function value: -3.524853 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.55820504 4.12397912] Tmp Energy: -3.5248527845915545 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5498597084078938, 4.9966841610249935] Optimization terminated successfully. Current function value: -3.524853 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.55820495 4.12397929] Tmp Energy: -3.524852784591551 -------- Lattice Constants: [2.55820503 4.12397925] Energy: -3.5248527845915816 Lattice Constants: 2.5582050337708986 4.123979250498277 [ { "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" 2.5582050337708986 "source-unit" "angstrom" } "c" { "source-value" 4.123979250498277 "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" 3.5248527845915816 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5582050337708986 "source-unit" "angstrom" } "c" { "source-value" 4.123979250498277 "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" } } ]