Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_MishinMehlPapaconstantopoulos_2001_Cu__MO_346334655118_005 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: -3.532151 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.55382575] Tmp Energy: -3.532150989200637 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.532151 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.55382575] Tmp Energy: -3.532150989200633 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.532151 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.5538257] Tmp Energy: -3.532150989200626 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.532151 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.55382575] Tmp Energy: -3.5321509892006273 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.532151 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.55382571] Tmp Energy: -3.5321509892006295 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.553825750201942, 3.3363039893201134] Optimization terminated successfully. Current function value: -3.532178 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.55610152 4.16237818] Tmp Energy: -3.5321781780757937 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.553825750201942, 3.54482298865262] Optimization terminated successfully. Current function value: -3.532178 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.55610147 4.16237812] Tmp Energy: -3.5321781780757884 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.553825750201942, 3.7533419879851277] Optimization terminated successfully. Current function value: -3.532178 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.55610147 4.16237806] Tmp Energy: -3.5321781780757973 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.553825750201942, 3.9618609873176345] Optimization terminated successfully. Current function value: -3.532178 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.55610149 4.16237818] Tmp Energy: -3.532178178075796 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.553825750201942, 4.170379986650142] Optimization terminated successfully. Current function value: -3.532178 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.55610146 4.16237813] Tmp Energy: -3.5321781780757955 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.553825750201942, 4.378898985982649] Optimization terminated successfully. Current function value: -3.532178 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.5561015 4.16237818] Tmp Energy: -3.532178178075792 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.553825750201942, 4.587417985315156] Optimization terminated successfully. Current function value: -3.532178 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.5561015 4.16237804] Tmp Energy: -3.5321781780757955 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.553825750201942, 4.795936984647662] Optimization terminated successfully. Current function value: -3.532178 Iterations: 75 Function evaluations: 155 Tmp Lattice Constants: [2.55610151 4.16237816] Tmp Energy: -3.532178178075796 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.553825750201942, 5.004455983980169] Optimization terminated successfully. Current function value: -3.532178 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.55610146 4.16237813] Tmp Energy: -3.5321781780757946 -------- Lattice Constants: [2.55610147 4.16237806] Energy: -3.5321781780757973 Lattice Constants: 2.5561014694146236 4.16237806251875 [ { "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" 2.5561014694146236 "source-unit" "angstrom" } "c" { "source-value" 4.16237806251875 "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" 3.5321781780757973 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5561014694146236 "source-unit" "angstrom" } "c" { "source-value" 4.16237806251875 "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" } } ]