Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_Mendelev_King_Cu__MO_748636486270_004 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: -3.356041 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.57490244] Tmp Energy: -3.35604054271 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.356041 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.57490243] Tmp Energy: -3.35604054271 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.356041 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.57490245] Tmp Energy: -3.35604054271 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.356041 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.57490245] Tmp Energy: -3.35604054271 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.356041 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.57490243] Tmp Energy: -3.35604054271 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5749024286866193, 3.363838446792196] Optimization terminated successfully. Current function value: -3.356155 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [2.57018295 4.21689862] Tmp Energy: -3.35615546388 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5749024286866193, 3.574078349716708] Optimization terminated successfully. Current function value: -3.356155 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [2.57018292 4.21689869] Tmp Energy: -3.35615546388 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5749024286866193, 3.7843182526412207] Optimization terminated successfully. Current function value: -3.356155 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [2.57018292 4.21689865] Tmp Energy: -3.35615546388 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5749024286866193, 3.9945581555657323] Optimization terminated successfully. Current function value: -3.356155 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.5701829 4.21689873] Tmp Energy: -3.35615546388 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5749024286866193, 4.204798058490245] Optimization terminated successfully. Current function value: -3.356155 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.57018292 4.21689869] Tmp Energy: -3.35615546388 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5749024286866193, 4.4150379614147575] Optimization terminated successfully. Current function value: -3.356155 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.57018294 4.21689868] Tmp Energy: -3.35615546388 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5749024286866193, 4.62527786433927] Optimization terminated successfully. Current function value: -3.356155 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.57018289 4.21689877] Tmp Energy: -3.35615546388 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5749024286866193, 4.835517767263782] Optimization terminated successfully. Current function value: -3.356155 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.57018291 4.21689866] Tmp Energy: -3.35615546388 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5749024286866193, 5.045757670188293] Optimization terminated successfully. Current function value: -3.356155 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [2.57018292 4.21689864] Tmp Energy: -3.35615546388 -------- Lattice Constants: [2.57018292 4.21689865] Energy: -3.35615546388 Lattice Constants: 2.57018291646 4.21689864606 [ { "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" 2.5701829164627634 "source-unit" "angstrom" } "c" { "source-value" 4.21689864606012 "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" 3.3561554638823075 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5701829164627634 "source-unit" "angstrom" } "c" { "source-value" 4.21689864606012 "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" } } ]