Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_NN_Johnson_1988_Cu__MO_887933271505_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: -3.540000 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.55600001] Tmp Energy: -3.540000000000011 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.540000 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.55599998] Tmp Energy: -3.540000000000006 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.540000 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.55600001] Tmp Energy: -3.5400000000000036 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.540000 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.556] Tmp Energy: -3.5400000000000094 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.540000 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.55599999] Tmp Energy: -3.5400000000000045 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.556000006198884, 3.3391444254602174] Optimization terminated successfully. Current function value: -3.666145 Iterations: 84 Function evaluations: 164 Tmp Lattice Constants: [2.47454346 4.04253036] Tmp Energy: -3.6661447946865677 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.556000006198884, 3.5478409520514806] Optimization terminated successfully. Current function value: -3.666146 Iterations: 156 Function evaluations: 298 Tmp Lattice Constants: [2.47487374 4.04145187] Tmp Energy: -3.666145658092128 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.556000006198884, 3.7565374786427443] Optimization terminated successfully. Current function value: -3.666146 Iterations: 150 Function evaluations: 290 Tmp Lattice Constants: [2.47487371 4.04145195] Tmp Energy: -3.6661456580921272 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.556000006198884, 3.9652340052340076] Optimization terminated successfully. Current function value: -3.666146 Iterations: 179 Function evaluations: 355 Tmp Lattice Constants: [2.47487188 4.04145795] Tmp Energy: -3.6661456580647775 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.556000006198884, 4.173930531825271] Optimization terminated successfully. Current function value: -3.540000 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.55600001 4.17393053] Tmp Energy: -3.5400000000000027 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.556000006198884, 4.382627058416535] Optimization terminated successfully. Current function value: -3.540000 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [2.55599999 4.17393054] Tmp Energy: -3.540000000000004 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.556000006198884, 4.591323585007799] Optimization terminated successfully. Current function value: -3.540000 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.55599999 4.1739305 ] Tmp Energy: -3.540000000000005 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.556000006198884, 4.8000201115990615] Optimization terminated successfully. Current function value: -3.666146 Iterations: 157 Function evaluations: 323 Tmp Lattice Constants: [2.47487374 4.04145188] Tmp Energy: -3.6661456580921303 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.556000006198884, 5.008716638190325] Optimization terminated successfully. Current function value: -3.540000 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.55599999 4.17393052] Tmp Energy: -3.5400000000000054 -------- Lattice Constants: [2.47487374 4.04145188] Energy: -3.6661456580921303 Lattice Constants: 2.4748737359404758 4.041451878489211 [ { "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" 2.4748737359404758 "source-unit" "angstrom" } "c" { "source-value" 4.041451878489211 "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" 3.6661456580921303 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.4748737359404758 "source-unit" "angstrom" } "c" { "source-value" 4.041451878489211 "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" } } ]